PlantaeDB Logo
Login Sign-up

Pyxipyrrolone A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 4dcf788e-66fd-4d9f-971e-88aea3f9b779
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles
IUPAC Name (4S,5R,8R,9R)-8-hydroxy-5-[(2E,4E,6E,9R)-9-hydroxy-8,10-dimethylundeca-2,4,6-trien-2-yl]-5,9-dimethyl-3-methylidene-1-oxo-6,7,8,9-tetrahydro-4H-benzo[e]isoindole-4-carboxylic acid
SMILES (Canonical) CC1C(CCC2=C1C3=C(C(C2(C)C(=CC=CC=CC(C)C(C(C)C)O)C)C(=O)O)C(=C)NC3=O)O
SMILES (Isomeric) C[C@H]1[C@@H](CCC2=C1C3=C([C@H]([C@]2(C)/C(=C/C=C/C=C/C(C)[C@@H](C(C)C)O)/C)C(=O)O)C(=C)NC3=O)O
InChI InChI=1S/C29H39NO5/c1-15(2)26(32)16(3)11-9-8-10-12-17(4)29(7)20-13-14-21(31)18(5)22(20)24-23(25(29)28(34)35)19(6)30-27(24)33/h8-12,15-16,18,21,25-26,31-32H,6,13-14H2,1-5,7H3,(H,30,33)(H,34,35)/b10-8+,11-9+,17-12+/t16?,18-,21+,25-,26+,29+/m0/s1
InChI Key XZVXDGKWYMFGNR-JEHWNZESSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H39NO5
Molecular Weight 481.60 g/mol
Exact Mass 481.28282334 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Pyxipyrrolone A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9899 98.99%
Caco-2 - 0.6968 69.68%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7013 70.13%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.8958 89.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.8375 83.75%
P-glycoprotein inhibitior + 0.5783 57.83%
P-glycoprotein substrate - 0.5259 52.59%
CYP3A4 substrate + 0.6613 66.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9022 90.22%
CYP3A4 inhibition - 0.8421 84.21%
CYP2C9 inhibition - 0.7150 71.50%
CYP2C19 inhibition - 0.8087 80.87%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition - 0.7183 71.83%
CYP2C8 inhibition - 0.6666 66.66%
CYP inhibitory promiscuity - 0.7504 75.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4677 46.77%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9414 94.14%
Skin irritation - 0.7056 70.56%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6730 67.30%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5658 56.58%
skin sensitisation - 0.7999 79.99%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5716 57.16%
Acute Oral Toxicity (c) III 0.5961 59.61%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.6742 67.42%
Thyroid receptor binding + 0.6345 63.45%
Glucocorticoid receptor binding + 0.7139 71.39%
Aromatase binding + 0.6938 69.38%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.8056 80.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9347 93.47%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.37% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.02% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.66% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.07% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.79% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.37% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.22% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 88.94% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 88.29% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 87.79% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.77% 91.07%
CHEMBL4040 P28482 MAP kinase ERK2 86.38% 83.82%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.00% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.67% 99.23%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.19% 80.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.14% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.76% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.10% 95.50%
CHEMBL4444 P04070 Vitamin K-dependent protein C 82.06% 93.89%
CHEMBL3045 P05771 Protein kinase C beta 82.05% 97.63%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.04% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.73% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.21% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.15% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.09% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.49% 90.08%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 139583499
LOTUS LTS0226446
wikiData Q75063259